Kubo–Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets von Calderín, L., Karasiev, V.V., Trickey, S.B.

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Trivial constraints on orbital-free kinetic energy density functionals von Luo, Kai, Trickey, S.B.

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Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso von Karasiev, Valentin V., Sjostrom, Travis, Trickey, S.B.

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PUPIL: A systematic approach to software integration in multi-scale simulations von Torras, Juan, He, Yao, Cao, Chao, Muralidharan, Krishna, Deumens, E., Cheng, H.-P., Trickey, S.B.

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Improved analytical representation of combinations of Fermi–Dirac integrals for finite-temperature density functional calculations von Karasiev, Valentin V., Chakraborty, Debajit, Trickey, S.B.

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Issues and challenges in orbital-free density functional calculations von Karasiev, V.V., Trickey, S.B.

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Barriers to predictive high-throughput screening for spin-crossover von Mejía-Rodríguez, Daniel, Albavera-Mata, Angel, Fonseca, Eric, Chen, Dian-Teng, Cheng, H-P., Hennig, Richard G., Trickey, S.B.

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On the Kubo‐Greenwood model for electron conductivity von Dufty, James, Wrighton, Jeffrey, Luo, Kai, Trickey, S.B.

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A PW91-like exchange with a simple analytical form von Pacheco-Kato, Juan C., del Campo, Jorge M., Gázquez, José L., Trickey, S.B., Vela, Alberto

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A new meta-GGA exchange functional based on an improved constraint-based GGA von M. del Campo, Jorge, Gázquez, José L., Trickey, S.B., Vela, Alberto

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Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals von Carmona-Espíndola, Javier, Gázquez, José L., Vela, Alberto, Trickey, S.B.

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Basis set limitations on the ab initio calculation of stopping cross-sections via generalized oscillator strengths von Nobel, J.A., Trickey, S.B., Sabin, John R., Oddershede, Jens

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versatile AMBER-Gaussian QM/MM interface through PUPIL von Torras, Juan, Seabra, Gustavo de M, Deumens, Erik, Trickey, S.B, Roitberg, Adrian E

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Full-potential, linearized augmented plane wave programs for crystalline systems von Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.B.

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Faster approximate force calculations via quasi-spin density exchange-correlation functionals von Karasiev, V.V., Trickey, S.B., Harris, Frank E.

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Preface von Trickey, S.B., Gemming, S., Baerends, E.J.

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Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations von Taylor, DeCarlos E., Karasiev, V.V., Runge, Keith, Trickey, S.B., Harris, Frank E.

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Encoding electronic structure information in potentials for multi-scale simulations: SiO2 von WUMING ZHU, TAYLOR, D. E, AL-DERZI, A. R, RUNGE, K, TRICKEY, S. B, JU LI, TING ZHU, YIP, S

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Encoding electronic structure information in potentials for multi-scale simulations: SiO 2 von Zhu, Wuming, Taylor, D.E., Al-Derzi, A.R., Runge, K., Trickey, S.B., Li, Ju, Zhu, Ting, Yip, S.

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Full-potential, linearized augmented plane wave programs for crystalline systems von Blaha, P.

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